5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

C19H20N4O4 — CID 88938559

IUPAC5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESC=C(C)[C@H](C)Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C19H20N4O4/c1-9(2)10(3)21-14-15(18(26)17(14)25)22-13-7-11(8-20)6-12(16(13)24)19(27)23(4)5/h6-7,10,21-22,24H,1H2,2-5H3/t10-/m0/s1
InChIKeyJNGJKLUVFRLBRJ-JTQLQIEISA-N
MW368.39 g/mol
LogP1.68
Rot. Bonds6

About 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide

5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (PubChem CID 88938559) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

Compound Name5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
PubChem CID88938559
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
SMILESC=C(C)[C@H](C)Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C19H20N4O4/c1-9(2)10(3)21-14-15(18(26)17(14)25)22-13-7-11(8-20)6-12(16(13)24)19(27)23(4)5/h6-7,10,21-22,24H,1H2,2-5H3/t10-/m0/s1
InChIKeyJNGJKLUVFRLBRJ-JTQLQIEISA-N
XLogP1.68
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The IUPAC name of 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide (CID 88938559) is 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide.
What is the SMILES notation for 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The canonical SMILES for 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is C=C(C)[C@H](C)Nc1c(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)c(=O)c1=O.
What is the InChIKey of 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
The InChIKey is JNGJKLUVFRLBRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20N4O4/c1-9(2)10(3)21-14-15(18(26)17(14)25)22-13-7-11(8-20)6-12(16(13)24)19(27)23(4)5/h6-7,10,21-22,24H,1H2,2-5H3/t10-/m0/s1.
What are the key properties of 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide?
5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide has a molecular weight of 368.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-hydroxy-N,N-dimethyl-3-[[2-[[(2S)-3-methylbut-3-en-2-yl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 88938559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).